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MnAl2Ir3

Alexandria ALEX

Alex-ID: agm041851007 · Space group: P-3m1 (#164)

Basic Information

Formula
MnAl2Ir3
Alex-ID
agm041851007
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
166.35
ų
Cell a
4.2796
Å
Cell b
4.2796
Å
Cell c
10.4883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2Ir3
Mn
2.00 · 16.7%
Al
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.7107
eV/atom
Corrected total energy
-95.0161
eV
Raw total energy
-95.0161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0190
Total magnetisation
8.1012
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Mn3AlIr4 MnAl5Ir6

Computed at

2024-09-13 11:18:57.120615

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041851007).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm041851007
data_agm041851007
_cell_length_a     4.27957
_cell_length_b     4.27957
_cell_length_c     10.48828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.35455
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.33333 0.66667 0.66696 1.00000
  Mn2 Mn 0.66667 0.33333 0.33304 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.33333 0.66667 0.16906 1.00000
  Al3 Al 0.66667 0.33333 0.83094 1.00000
  Al4 Al 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.41588 1.00000
  Ir2 Ir 0.66667 0.33333 0.08079 1.00000
  Ir3 Ir 0.00000 0.00000 0.75408 1.00000
  Ir4 Ir 0.00000 0.00000 0.24592 1.00000
  Ir5 Ir 0.33333 0.66667 0.91921 1.00000
  Ir6 Ir 0.66667 0.33333 0.58412 1.00000
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